442381
  -OEChem-04252410192D

 45 45  0     1  0  0  0  0  0999 V2000
    2.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    0.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  6  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSAgAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgABBIAIQAAEAAEgAAIIYOIyPCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-1-cyclohexenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>R</I>)-4-[(2<I>R</I>)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4R)-4-[(2R)-6-methyl-4-oxidanylidene-heptan-2-yl]cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-[(1R)-3-keto-1,5-dimethyl-hexyl]cyclohexene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIWNDLDEVPJIBT-OLZOCXBDSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
266.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
266.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  20  6
5  10  6

$$$$